5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-cyclopentyl-1-benzofuran-2-carboxamide

• ChemBase ID: 718434
• Molecular Formular: C26H28N4O3S
• Molecular Mass: 476.59052
• Monoisotopic Mass: 476.18821178
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc4c(nsn4)cc3)CC1)O)cc2)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc2c(c1)nsn2)NC1CCCC1
• InChI: InChI=1S/C26H28N4O3S/c31-25(27-20-3-1-2-4-20)24-15-18-14-19(6-8-23(18)33-24)26(32)9-11-30(12-10-26)16-17-5-7-21-22(13-17)29-34-28-21/h5-8,13-15,20,32H,1-4,9-12,16H2,(H,27,31)
• InChIKey: HDNQKYDWVRCVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-cyclopentyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-cyclopentyl-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-4-piperidinyl]-N-cyclopentyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2994205
• LogD (pH = 7.4): 3.019307
• Log P: 3.5327158
• Molar Refractivity: 132.4165 cm^3
• Polarizability: 52.53962 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.52
• LOG S: -6.26
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5